2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C18H20N6O — CID 100650537

IUPAC2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(Cc2cccnc2)CCN1C(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C18H20N6O/c1-13-11-23(12-14-4-3-7-19-10-14)8-9-24(13)18(25)15-5-2-6-16-17(15)21-22-20-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21,22)/t13-/m0/s1
InChIKeyYWYGKDUSNSGUTL-ZDUSSCGKSA-N
MW336.40 g/mol
LogP1.70
Rot. Bonds3

About 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 100650537) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID100650537
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(Cc2cccnc2)CCN1C(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C18H20N6O/c1-13-11-23(12-14-4-3-7-19-10-14)8-9-24(13)18(25)15-5-2-6-16-17(15)21-22-20-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21,22)/t13-/m0/s1
InChIKeyYWYGKDUSNSGUTL-ZDUSSCGKSA-N
XLogP1.70
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(dimethylamino)-2-pyridinyl]-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 100653469
1-ethyl-2-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 150931235
[(2R)-2,4-dimethylpiperazin-1-yl]-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 124856003
(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 164560890
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 102561633
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 100650537) is 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is C[C@H]1CN(Cc2cccnc2)CCN1C(=O)c1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is YWYGKDUSNSGUTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-11-23(12-14-4-3-7-19-10-14)8-9-24(13)18(25)15-5-2-6-16-17(15)21-22-20-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21,22)/t13-/m0/s1.
What are the key properties of 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 100650537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).